Tags: Bismuth ruthenium bromide (24/3/20)

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-0.432 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

6.89 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
BiBr3 + Bi4RuBr2 + Bi
Band Gap
0.047 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pna21 [33]
P 2c 2n
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra


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Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Li5La3(SbO6)2 (mp-775628) 4 0.9241
CsK2BiCl6 (mp-571371) 4 0.8627
Li5La3Nb2O12 (mp-774437) 4 0.9230
Li5La3Nb2O12 (mp-761986) 4 0.8392
Li5La3Nb2O12 (mp-774721) 4 0.8809
In2Cl3 (mp-667324) 2 0.8422
Mn3As2 (mp-568856) 2 1.0103
Tl2Br3 (mp-680345) 2 0.7849
Tl2Cl3 (mp-680294) 2 0.8142
Ta11O2 (mp-673681) 2 0.9256
Tl9SbSe6 (mp-532270) 3 0.7881
Rb3BiBr6 (mp-27147) 3 0.7942
InBi37Br48 (mp-680466) 3 0.8233
Sr11(ReO6)4 (mp-29908) 3 0.6868
Sr11(OsO6)4 (mp-556809) 3 0.8155
Ba2AlTlW2O7 (mvc-2991) 5 1.0615
Sr6YTl3(Cu2O7)3 (mvc-12772) 5 1.0321
Pr30Ti24Se58I8O25 (mp-556938) 5 1.0123
Ba13Dy8Zn4Pt4O37 (mp-555356) 5 1.0075
SrLa7Cu4(SnO6)4 (mp-694970) 5 1.0824
B (mp-161) 1 1.6932
B (mp-632401) 1 1.5582
B (mp-541848) 1 1.4676
Ga (mp-567540) 1 1.6866
Co (mp-669382) 1 1.7152
Sb4IrC5ClO5F22 (mp-555612) 6 1.3281
Te2As2Se8S(OF6)2 (mp-557236) 6 1.4228
Te2AsS4N4(ClF2)3 (mp-695699) 6 1.3757
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 1.1808
RuH12SN4(ClO)2 (mp-773113) 6 1.2962
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.3684
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.3578
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.5284
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.5184
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.3974
NaCa3UH16C3SO25F (mp-707264) 8 2.4410
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1600
FeP2H24C8S4NClO4 (mp-744839) 8 2.0413
CoP2H24C8S4NClO4 (mp-746679) 8 2.0408
GaCoPH18C9NCl2O3 (mp-605176) 8 1.9203
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Bi Ru_pv Br
Final Energy/Atom
-3.6990 eV
Corrected Energy
-695.4158 eV
-695.4158 eV = -695.4158 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 406950

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)